CID 47528

Nicorandil

Structural Information

Molecular Formula
C8H9N3O4
SMILES
C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
InChIKey
LBHIOVVIQHSOQN-UHFFFAOYSA-N
Compound name
2-(pyridine-3-carbonylamino)ethyl nitrate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1733
References

12298
Patents

211.05931 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.06659 140.7
[M+Na]+ 234.04853 146.2
[M-H]- 210.05203 142.9
[M+NH4]+ 229.09313 156.5
[M+K]+ 250.02247 141.5
[M+H-H2O]+ 194.05657 137.7
[M+HCOO]- 256.05751 166.2
[M+CH3COO]- 270.07316 180.2
[M+Na-2H]- 232.03398 150.0
[M]+ 211.05876 140.1
[M]- 211.05986 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe